Abstract

The dataset contains the experimental fit for the observed conformer of the C6F6–CO complex, obtained using the SPFIT/SPCAT programs from rotational spectra measured in the microwave region. The experimentally detected conformer exhibits a symmetric-top rotational behaviour. In addition, the dataset includes harmonic frequency calculations performed with Gaussian16 for the two stable conformers predicted for the C6F6-CO complex, together with the harmonic frequency calculation for the benzene–CO complex. These systems represent prototypical weakly bound aromatic–carbon monoxide aggregates, whose structural and dynamical properties are governed by intermolecular interactions and molecular symmetry effects.